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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
POS POS '1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POS
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
POS O32 O O 0.000 0.000 0.000 0.000
POS C31 C C 0.000 -0.160 -1.199 -0.112
POS C33 C CR6 0.000 0.672 -2.134 0.681
POS C37 C CR16 0.000 0.500 -3.517 0.571
POS H37 H H 0.000 -0.250 -3.927 -0.094
POS C38 C CR16 0.000 1.301 -4.353 1.325
POS H38 H H 0.000 1.181 -5.426 1.240
POS N36 N NRD6 0.000 2.208 -3.863 2.146
POS C35 C CR16 0.000 2.399 -2.565 2.282
POS H35 H H 0.000 3.156 -2.206 2.968
POS C34 C CR16 0.000 1.646 -1.659 1.563
POS H34 H H 0.000 1.808 -0.595 1.681
POS N30 N NH1 0.000 -1.094 -1.678 -0.957
POS HN3 H H 0.000 -1.274 -2.670 -1.000
POS C25 C CH1 0.000 -1.848 -0.759 -1.812
POS H25 H H 0.000 -1.651 0.276 -1.501
POS C26 C CH2 0.000 -1.413 -0.945 -3.268
POS H261 H H 0.000 -2.032 -0.319 -3.914
POS H262 H H 0.000 -1.535 -1.992 -3.553
POS C27 C CH1 0.000 0.054 -0.541 -3.417
POS H27 H H 0.000 0.661 -1.087 -2.681
POS C29 C CH3 0.000 0.196 0.964 -3.179
POS H293 H H 0.000 -0.060 1.190 -2.176
POS H292 H H 0.000 1.197 1.258 -3.361
POS H291 H H 0.000 -0.450 1.488 -3.835
POS C28 C CH3 0.000 0.536 -0.882 -4.828
POS H283 H H 0.000 0.438 -1.923 -4.995
POS H282 H H 0.000 -0.048 -0.355 -5.539
POS H281 H H 0.000 1.553 -0.603 -4.933
POS C23 C C 0.000 -3.321 -1.049 -1.687
POS O24 O O 0.000 -3.704 -1.938 -0.955
POS N22 N NH1 0.000 -4.214 -0.324 -2.388
POS HN2 H H 0.000 -3.896 0.416 -2.999
POS C21 C CH2 0.000 -5.646 -0.607 -2.267
POS H211 H H 0.000 -5.956 -0.474 -1.228
POS H212 H H 0.000 -5.841 -1.636 -2.575
POS C19 C CH1 0.000 -6.433 0.352 -3.161
POS H19 H H 0.000 -6.236 1.388 -2.849
POS O20 O OH1 0.000 -6.027 0.180 -4.520
POS H20 H H 0.000 -6.200 -0.731 -4.794
POS C18 C CH2 0.000 -7.929 0.058 -3.033
POS H181 H H 0.000 -8.238 0.190 -1.994
POS H182 H H 0.000 -8.123 -0.972 -3.341
POS N17 N NH1 0.000 -8.683 0.976 -3.889
POS HN7 H H 0.000 -8.195 1.665 -4.443
POS S14 S ST 0.000 -10.335 0.884 -3.949
POS O15 O OS 0.000 -10.757 2.002 -4.717
POS O16 O OS 0.000 -10.635 -0.474 -4.243
POS C11 C CR6 0.000 -10.939 1.167 -2.319
POS C10 C CR16 0.000 -11.234 2.452 -1.904
POS H10 H H 0.000 -11.093 3.285 -2.582
POS C9 C CR16 0.000 -11.707 2.676 -0.627
POS H9 H H 0.000 -11.937 3.683 -0.303
POS C12 C CR16 0.000 -11.123 0.101 -1.457
POS H12 H H 0.000 -10.900 -0.906 -1.787
POS C13 C CR16 0.000 -11.592 0.320 -0.177
POS H13 H H 0.000 -11.728 -0.514 0.500
POS C8 C CR6 0.000 -11.888 1.610 0.241
POS O7 O O2 0.000 -12.353 1.828 1.499
POS C1 C CR6 0.000 -11.269 1.889 2.315
POS C6 C CR16 0.000 -11.437 2.013 3.686
POS H6 H H 0.000 -12.433 2.065 4.108
POS C5 C CR16 0.000 -10.333 2.069 4.514
POS H5 H H 0.000 -10.464 2.158 5.585
POS C4 C CR16 0.000 -9.060 2.012 3.976
POS H4 H H 0.000 -8.196 2.061 4.627
POS C3 C CR16 0.000 -8.890 1.894 2.608
POS H3 H H 0.000 -7.892 1.849 2.189
POS C2 C CR16 0.000 -9.990 1.832 1.777
POS H2 H H 0.000 -9.856 1.739 0.706
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
POS O32 n/a C31 START
POS C31 O32 N30 .
POS C33 C31 C37 .
POS C37 C33 C38 .
POS H37 C37 . .
POS C38 C37 N36 .
POS H38 C38 . .
POS N36 C38 C35 .
POS C35 N36 C34 .
POS H35 C35 . .
POS C34 C35 H34 .
POS H34 C34 . .
POS N30 C31 C25 .
POS HN3 N30 . .
POS C25 N30 C23 .
POS H25 C25 . .
POS C26 C25 C27 .
POS H261 C26 . .
POS H262 C26 . .
POS C27 C26 C28 .
POS H27 C27 . .
POS C29 C27 H291 .
POS H293 C29 . .
POS H292 C29 . .
POS H291 C29 . .
POS C28 C27 H281 .
POS H283 C28 . .
POS H282 C28 . .
POS H281 C28 . .
POS C23 C25 N22 .
POS O24 C23 . .
POS N22 C23 C21 .
POS HN2 N22 . .
POS C21 N22 C19 .
POS H211 C21 . .
POS H212 C21 . .
POS C19 C21 C18 .
POS H19 C19 . .
POS O20 C19 H20 .
POS H20 O20 . .
POS C18 C19 N17 .
POS H181 C18 . .
POS H182 C18 . .
POS N17 C18 S14 .
POS HN7 N17 . .
POS S14 N17 C11 .
POS O15 S14 . .
POS O16 S14 . .
POS C11 S14 C12 .
POS C10 C11 C9 .
POS H10 C10 . .
POS C9 C10 H9 .
POS H9 C9 . .
POS C12 C11 C13 .
POS H12 C12 . .
POS C13 C12 C8 .
POS H13 C13 . .
POS C8 C13 O7 .
POS O7 C8 C1 .
POS C1 O7 C6 .
POS C6 C1 C5 .
POS H6 C6 . .
POS C5 C6 C4 .
POS H5 C5 . .
POS C4 C5 C3 .
POS H4 C4 . .
POS C3 C4 C2 .
POS H3 C3 . .
POS C2 C3 H2 .
POS H2 C2 . END
POS C1 C2 . ADD
POS C8 C9 . ADD
POS C33 C34 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
POS C1 C2 double 1.390 0.020
POS C6 C1 single 1.390 0.020
POS C1 O7 single 1.370 0.020
POS C2 C3 single 1.390 0.020
POS H2 C2 single 1.083 0.020
POS C3 C4 double 1.390 0.020
POS H3 C3 single 1.083 0.020
POS C4 C5 single 1.390 0.020
POS H4 C4 single 1.083 0.020
POS C5 C6 double 1.390 0.020
POS H5 C5 single 1.083 0.020
POS H6 C6 single 1.083 0.020
POS O7 C8 single 1.370 0.020
POS C8 C9 double 1.390 0.020
POS C8 C13 single 1.390 0.020
POS C9 C10 single 1.390 0.020
POS H9 C9 single 1.083 0.020
POS C10 C11 double 1.390 0.020
POS H10 C10 single 1.083 0.020
POS C12 C11 single 1.390 0.020
POS C11 S14 single 1.595 0.020
POS C13 C12 double 1.390 0.020
POS H12 C12 single 1.083 0.020
POS H13 C13 single 1.083 0.020
POS O15 S14 double 1.436 0.020
POS O16 S14 double 1.436 0.020
POS S14 N17 single 1.600 0.020
POS N17 C18 single 1.450 0.020
POS HN7 N17 single 1.010 0.020
POS C18 C19 single 1.524 0.020
POS H181 C18 single 1.092 0.020
POS H182 C18 single 1.092 0.020
POS O20 C19 single 1.432 0.020
POS C19 C21 single 1.524 0.020
POS H19 C19 single 1.099 0.020
POS H20 O20 single 0.967 0.020
POS C21 N22 single 1.450 0.020
POS H211 C21 single 1.092 0.020
POS H212 C21 single 1.092 0.020
POS N22 C23 single 1.330 0.020
POS HN2 N22 single 1.010 0.020
POS O24 C23 double 1.220 0.020
POS C23 C25 single 1.500 0.020
POS C26 C25 single 1.524 0.020
POS C25 N30 single 1.450 0.020
POS H25 C25 single 1.099 0.020
POS C27 C26 single 1.524 0.020
POS H261 C26 single 1.092 0.020
POS H262 C26 single 1.092 0.020
POS C28 C27 single 1.524 0.020
POS C29 C27 single 1.524 0.020
POS H27 C27 single 1.099 0.020
POS H281 C28 single 1.059 0.020
POS H282 C28 single 1.059 0.020
POS H283 C28 single 1.059 0.020
POS H291 C29 single 1.059 0.020
POS H292 C29 single 1.059 0.020
POS H293 C29 single 1.059 0.020
POS N30 C31 single 1.330 0.020
POS HN3 N30 single 1.010 0.020
POS C31 O32 double 1.220 0.020
POS C33 C31 single 1.500 0.020
POS C33 C34 double 1.390 0.020
POS C37 C33 single 1.390 0.020
POS C34 C35 single 1.390 0.020
POS H34 C34 single 1.083 0.020
POS C35 N36 double 1.337 0.020
POS H35 C35 single 1.083 0.020
POS N36 C38 single 1.337 0.020
POS C38 C37 double 1.390 0.020
POS H37 C37 single 1.083 0.020
POS H38 C38 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
POS O32 C31 C33 120.500 3.000
POS O32 C31 N30 123.000 3.000
POS C33 C31 N30 120.000 3.000
POS C31 C33 C37 120.000 3.000
POS C31 C33 C34 120.000 3.000
POS C37 C33 C34 120.000 3.000
POS C33 C37 H37 120.000 3.000
POS C33 C37 C38 120.000 3.000
POS H37 C37 C38 120.000 3.000
POS C37 C38 H38 120.000 3.000
POS C37 C38 N36 120.000 3.000
POS H38 C38 N36 120.000 3.000
POS C38 N36 C35 120.000 3.000
POS N36 C35 H35 120.000 3.000
POS N36 C35 C34 120.000 3.000
POS H35 C35 C34 120.000 3.000
POS C35 C34 H34 120.000 3.000
POS C35 C34 C33 120.000 3.000
POS H34 C34 C33 120.000 3.000
POS C31 N30 HN3 120.000 3.000
POS C31 N30 C25 121.500 3.000
POS HN3 N30 C25 118.500 3.000
POS N30 C25 H25 108.550 3.000
POS N30 C25 C26 110.000 3.000
POS N30 C25 C23 111.600 3.000
POS H25 C25 C26 108.340 3.000
POS H25 C25 C23 108.810 3.000
POS C26 C25 C23 109.470 3.000
POS C25 C26 H261 109.470 3.000
POS C25 C26 H262 109.470 3.000
POS C25 C26 C27 111.000 3.000
POS H261 C26 H262 107.900 3.000
POS H261 C26 C27 109.470 3.000
POS H262 C26 C27 109.470 3.000
POS C26 C27 H27 108.340 3.000
POS C26 C27 C29 111.000 3.000
POS C26 C27 C28 111.000 3.000
POS H27 C27 C29 108.340 3.000
POS H27 C27 C28 108.340 3.000
POS C29 C27 C28 111.000 3.000
POS C27 C29 H293 109.470 3.000
POS C27 C29 H292 109.470 3.000
POS C27 C29 H291 109.470 3.000
POS H293 C29 H292 109.470 3.000
POS H293 C29 H291 109.470 3.000
POS H292 C29 H291 109.470 3.000
POS C27 C28 H283 109.470 3.000
POS C27 C28 H282 109.470 3.000
POS C27 C28 H281 109.470 3.000
POS H283 C28 H282 109.470 3.000
POS H283 C28 H281 109.470 3.000
POS H282 C28 H281 109.470 3.000
POS C25 C23 O24 120.500 3.000
POS C25 C23 N22 116.500 3.000
POS O24 C23 N22 123.000 3.000
POS C23 N22 HN2 120.000 3.000
POS C23 N22 C21 121.500 3.000
POS HN2 N22 C21 118.500 3.000
POS N22 C21 H211 109.470 3.000
POS N22 C21 H212 109.470 3.000
POS N22 C21 C19 110.000 3.000
POS H211 C21 H212 107.900 3.000
POS H211 C21 C19 109.470 3.000
POS H212 C21 C19 109.470 3.000
POS C21 C19 H19 108.340 3.000
POS C21 C19 O20 109.470 3.000
POS C21 C19 C18 109.470 3.000
POS H19 C19 O20 109.470 3.000
POS H19 C19 C18 108.340 3.000
POS O20 C19 C18 109.470 3.000
POS C19 O20 H20 109.470 3.000
POS C19 C18 H181 109.470 3.000
POS C19 C18 H182 109.470 3.000
POS C19 C18 N17 110.000 3.000
POS H181 C18 H182 107.900 3.000
POS H181 C18 N17 109.470 3.000
POS H182 C18 N17 109.470 3.000
POS C18 N17 HN7 118.500 3.000
POS C18 N17 S14 120.000 3.000
POS HN7 N17 S14 120.000 3.000
POS N17 S14 O15 109.500 3.000
POS N17 S14 O16 109.500 3.000
POS N17 S14 C11 109.500 3.000
POS O15 S14 O16 109.500 3.000
POS O15 S14 C11 109.500 3.000
POS O16 S14 C11 109.500 3.000
POS S14 C11 C10 120.000 3.000
POS S14 C11 C12 120.000 3.000
POS C10 C11 C12 120.000 3.000
POS C11 C10 H10 120.000 3.000
POS C11 C10 C9 120.000 3.000
POS H10 C10 C9 120.000 3.000
POS C10 C9 H9 120.000 3.000
POS C10 C9 C8 120.000 3.000
POS H9 C9 C8 120.000 3.000
POS C11 C12 H12 120.000 3.000
POS C11 C12 C13 120.000 3.000
POS H12 C12 C13 120.000 3.000
POS C12 C13 H13 120.000 3.000
POS C12 C13 C8 120.000 3.000
POS H13 C13 C8 120.000 3.000
POS C13 C8 O7 120.000 3.000
POS C13 C8 C9 120.000 3.000
POS O7 C8 C9 120.000 3.000
POS C8 O7 C1 120.000 3.000
POS O7 C1 C6 120.000 3.000
POS O7 C1 C2 120.000 3.000
POS C6 C1 C2 120.000 3.000
POS C1 C6 H6 120.000 3.000
POS C1 C6 C5 120.000 3.000
POS H6 C6 C5 120.000 3.000
POS C6 C5 H5 120.000 3.000
POS C6 C5 C4 120.000 3.000
POS H5 C5 C4 120.000 3.000
POS C5 C4 H4 120.000 3.000
POS C5 C4 C3 120.000 3.000
POS H4 C4 C3 120.000 3.000
POS C4 C3 H3 120.000 3.000
POS C4 C3 C2 120.000 3.000
POS H3 C3 C2 120.000 3.000
POS C3 C2 H2 120.000 3.000
POS C3 C2 C1 120.000 3.000
POS H2 C2 C1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
POS var_1 O32 C31 C33 C37 179.714 20.000 1
POS CONST_1 C31 C33 C34 C35 180.000 0.000 0
POS CONST_2 C31 C33 C37 C38 180.000 0.000 0
POS CONST_3 C33 C37 C38 N36 0.000 0.000 0
POS CONST_4 C37 C38 N36 C35 0.000 0.000 0
POS CONST_5 C38 N36 C35 C34 0.000 0.000 0
POS CONST_6 N36 C35 C34 C33 0.000 0.000 0
POS CONST_7 O32 C31 N30 C25 0.000 0.000 0
POS var_2 C31 N30 C25 C23 -130.189 20.000 3
POS var_3 N30 C25 C26 C27 -64.480 20.000 3
POS var_4 C25 C26 C27 C28 173.319 20.000 3
POS var_5 C26 C27 C29 H291 -55.294 20.000 3
POS var_6 C26 C27 C28 H281 -179.989 20.000 3
POS var_7 N30 C25 C23 N22 -179.989 20.000 3
POS CONST_8 C25 C23 N22 C21 180.000 0.000 0
POS var_8 C23 N22 C21 C19 -179.984 20.000 3
POS var_9 N22 C21 C19 C18 -179.976 20.000 3
POS var_10 C21 C19 O20 H20 60.024 20.000 1
POS var_11 C21 C19 C18 N17 179.981 20.000 3
POS var_12 C19 C18 N17 S14 -179.977 20.000 3
POS var_13 C18 N17 S14 C11 59.952 20.000 1
POS var_14 N17 S14 C11 C12 -90.243 20.000 1
POS CONST_9 S14 C11 C10 C9 180.000 0.000 0
POS CONST_10 C11 C10 C9 C8 0.000 0.000 0
POS CONST_11 S14 C11 C12 C13 180.000 0.000 0
POS CONST_12 C11 C12 C13 C8 0.000 0.000 0
POS CONST_13 C12 C13 C8 O7 180.000 0.000 0
POS CONST_14 C13 C8 C9 C10 0.000 0.000 0
POS var_15 C13 C8 O7 C1 83.540 20.000 1
POS var_16 C8 O7 C1 C6 -175.562 20.000 1
POS CONST_15 O7 C1 C2 C3 180.000 0.000 0
POS CONST_16 O7 C1 C6 C5 180.000 0.000 0
POS CONST_17 C1 C6 C5 C4 0.000 0.000 0
POS CONST_18 C6 C5 C4 C3 0.000 0.000 0
POS CONST_19 C5 C4 C3 C2 0.000 0.000 0
POS CONST_20 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
POS chir_01 S14 C11 O15 O16 positiv
POS chir_02 C19 C18 O20 C21 positiv
POS chir_03 C25 C23 C26 N30 positiv
POS chir_04 C27 C26 C28 C29 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
POS plan-1 C1 0.020
POS plan-1 C2 0.020
POS plan-1 C6 0.020
POS plan-1 O7 0.020
POS plan-1 C3 0.020
POS plan-1 C4 0.020
POS plan-1 C5 0.020
POS plan-1 H2 0.020
POS plan-1 H3 0.020
POS plan-1 H4 0.020
POS plan-1 H5 0.020
POS plan-1 H6 0.020
POS plan-2 C8 0.020
POS plan-2 O7 0.020
POS plan-2 C9 0.020
POS plan-2 C13 0.020
POS plan-2 C10 0.020
POS plan-2 C11 0.020
POS plan-2 C12 0.020
POS plan-2 H9 0.020
POS plan-2 H10 0.020
POS plan-2 S14 0.020
POS plan-2 H12 0.020
POS plan-2 H13 0.020
POS plan-3 N17 0.020
POS plan-3 S14 0.020
POS plan-3 C18 0.020
POS plan-3 HN7 0.020
POS plan-4 N22 0.020
POS plan-4 C21 0.020
POS plan-4 C23 0.020
POS plan-4 HN2 0.020
POS plan-5 C23 0.020
POS plan-5 N22 0.020
POS plan-5 O24 0.020
POS plan-5 C25 0.020
POS plan-5 HN2 0.020
POS plan-6 N30 0.020
POS plan-6 C25 0.020
POS plan-6 C31 0.020
POS plan-6 HN3 0.020
POS plan-7 C31 0.020
POS plan-7 N30 0.020
POS plan-7 O32 0.020
POS plan-7 C33 0.020
POS plan-7 HN3 0.020
POS plan-8 C33 0.020
POS plan-8 C31 0.020
POS plan-8 C34 0.020
POS plan-8 C37 0.020
POS plan-8 C35 0.020
POS plan-8 N36 0.020
POS plan-8 C38 0.020
POS plan-8 H34 0.020
POS plan-8 H35 0.020
POS plan-8 H37 0.020
POS plan-8 H38 0.020
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